pentane-2,4-dione

C5H7O2+ — CID 123573395

IUPACpentane-2,4-dione
SMILES[CH2+]C(=O)CC(C)=O
InChIInChI=1S/C5H7O2/c1-4(6)3-5(2)7/h1,3H2,2H3/q+1
InChIKeyOGJGAJSEAVGNOC-UHFFFAOYSA-N
MW99.11 g/mol
LogP0.37
Rot. Bonds2

About pentane-2,4-dione

pentane-2,4-dione (PubChem CID 123573395) has the molecular formula C5H7O2+ and a molecular weight of 99.11 g/mol. Its IUPAC name is pentane-2,4-dione.

Molecular Properties

Compound Namepentane-2,4-dione
PubChem CID123573395
Molecular FormulaC5H7O2+
Molecular Weight99.11 g/mol
Exact Mass99.04
IUPAC Namepentane-2,4-dione
SMILES[CH2+]C(=O)CC(C)=O
InChIInChI=1S/C5H7O2/c1-4(6)3-5(2)7/h1,3H2,2H3/q+1
InChIKeyOGJGAJSEAVGNOC-UHFFFAOYSA-N
XLogP0.37
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.11
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentane-2,4-dione?
The IUPAC name of pentane-2,4-dione (CID 123573395) is pentane-2,4-dione.
What is the SMILES notation for pentane-2,4-dione?
The canonical SMILES for pentane-2,4-dione is [CH2+]C(=O)CC(C)=O.
What is the InChIKey of pentane-2,4-dione?
The InChIKey is OGJGAJSEAVGNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7O2/c1-4(6)3-5(2)7/h1,3H2,2H3/q+1.
What are the key properties of pentane-2,4-dione?
pentane-2,4-dione has a molecular weight of 99.11 g/mol, XLogP of 0.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentane-2,4-dione is sourced from PubChem (CID 123573395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).